Benzo[1,2-b:3,4-b':5,6-b'']trithiophene-2,5,8-tricarbaldehyde - ≥95% , CAS No.2243590-42-1

CAS: 2243590-42-1 Cat. No.: B303113 Molecular Weight: 330.40 EC Number: 882-538-3

GRADE & PURITY ≥95%

Synonyms

YSZC224 | 3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-4,9,14-tricarbaldehyde | MFCD33022353

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

YSZC224 | 3, 8, 13-trithiatetracyclo[10.3.0.02, 6.07, 11]pentadeca-1(12), 2(6), 4, 7(11), 9, 14-hexaene-4, 9, 14-tricarbaldehyde | MFCD33022353

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504773587
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773587
• Canonical Smiles: C1=C(SC2=C1C3=C(C=C(S3)C=O)C4=C2C=C(S4)C=O)C=O
• IUPAC Name: 3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene-4,9,14-tricarbaldehyde
• InChIKey: VANOLPNZHSSDOC-UHFFFAOYSA-N
• INCHI: 1S/C15H6O3S3/c16-4-7-1-10-13(19-7)11-3-9(6-18)21-15(11)12-2-8(5-17)20-14(10)12/h1-6H
• Isomeric SMILES: C1=C(SC2=C1C3=C(C=C(S3)C=O)C4=C2C=C(S4)C=O)C=O
• Molecular Weight: 330.40
• Reaxy-Rn: 33987523
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33987523&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives Aryl-aldehydes Benzenoids Heteroaromatic compounds Organosulfur compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Thiophene carboxylic acid or derivatives - Aryl-aldehyde - Benzenoid - Heteroaromatic compound - Thiophene - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive；Air sensitive
• Boil Point(°C): 642.4±50.0 °C(Predicted)
• Molecular Weight: 330.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 329.948 Da
• Monoisotopic Mass: 329.948 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 399.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1